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Information card for entry 4114248
Preview
| Coordinates | 4114248.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (dioxane)[Zn(OEP)]2 |
|---|---|
| Formula | C76 H96 N8 O2 Zn2 |
| Calculated formula | C76 H96 N8 O2 Zn2 |
| SMILES | c1(c2=Cc3c(c(c4=Cc5n6[Zn]7(n2c(=Cc2[n]7c(=Cc6c(c5CC)CC)c(c2CC)CC)c1CC)([n]34)[O]1CC[O](CC1)[Zn]123[n]4c5=Cc6n3c(C=c3[n]2c(C=c2c(c(c(=Cc4c(c5CC)CC)n12)CC)CC)c(c3CC)CC)c(c6CC)CC)CC)CC)CC |
| Title of publication | Crystal Environments Probed by EPR Spectroscopy. Variations in the EPR Spectra of CoII(octaethylporphyrin) Doped in Crystalline Diamagnetic Hosts and a Reassessment of the Electronic Structure of Four-Coordinate Cobalt(II) |
| Authors of publication | Andrew Ozarowski; Hon Man Lee; Alan L. Balch |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2003 |
| Journal volume | 125 |
| Pages of publication | 12606 - 12614 |
| a | 14.9979 ± 0.0011 Å |
| b | 9.7677 ± 0.0009 Å |
| c | 22.9303 ± 0.0017 Å |
| α | 90° |
| β | 90.021 ± 0.003° |
| γ | 90° |
| Cell volume | 3359.2 ± 0.5 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0609 |
| Residual factor for significantly intense reflections | 0.0415 |
| Weighted residual factors for significantly intense reflections | 0.0971 |
| Weighted residual factors for all reflections included in the refinement | 0.1065 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178913 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/42. |
4114248.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4114248.cif |
| 67534 | 2012-09-28 | cif/ Adding structures of 4114248 via cif-deposit CGI script. |
4114248.cif |
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